Study of the theoretical dipole moment function and infrared transition matrix for the X¹S⁺ state of the HF molecule

Abstract

The dipole moments as a function of the internuclear distance are obtained from the Hartree-Fock-with-proper-dissociation (H-F PD) wavefunctions for the ground state of the HF molecule from R =1.25 to 10.0 bohr. The computed vibrationally averaged dipole moment for the v =0 level is 1.828 D (H +F), to be compared with the experimental value of 1.827 D. The first and second derivatives of the dipole moment function are computed to be 0.692 D/bohr and -0.680 D/bohr2, respectively, comparing with the experimentally deduced values of 0.805 D/bohr and -0.076 D/bohr2. The infrared transition matrix is reported and compared with the available experimental data. The line strengths for the P and R branches are given for the 0-1, 0-2, 0-3, and 1-2 infrared bands.